(4-amino-2-benzyl-4-oxobutanoyl) (2S)-pyrrolidine-2-carboxylate

C16H20N2O4 — CID 88797267

IUPAC(4-amino-2-benzyl-4-oxobutanoyl) (2S)-pyrrolidine-2-carboxylate
SMILESNC(=O)CC(Cc1ccccc1)C(=O)OC(=O)[C@@H]1CCCN1
InChIInChI=1S/C16H20N2O4/c17-14(19)10-12(9-11-5-2-1-3-6-11)15(20)22-16(21)13-7-4-8-18-13/h1-3,5-6,12-13,18H,4,7-10H2,(H2,17,19)/t12?,13-/m0/s1
InChIKeyLZVRECZEJBZNBY-ABLWVSNPSA-N
MW304.35 g/mol
LogP0.54
Rot. Bonds6

About (4-amino-2-benzyl-4-oxobutanoyl) (2S)-pyrrolidine-2-carboxylate

(4-amino-2-benzyl-4-oxobutanoyl) (2S)-pyrrolidine-2-carboxylate (PubChem CID 88797267) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is (4-amino-2-benzyl-4-oxobutanoyl) (2S)-pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(4-amino-2-benzyl-4-oxobutanoyl) (2S)-pyrrolidine-2-carboxylate
PubChem CID88797267
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Name(4-amino-2-benzyl-4-oxobutanoyl) (2S)-pyrrolidine-2-carboxylate
SMILESNC(=O)CC(Cc1ccccc1)C(=O)OC(=O)[C@@H]1CCCN1
InChIInChI=1S/C16H20N2O4/c17-14(19)10-12(9-11-5-2-1-3-6-11)15(20)22-16(21)13-7-4-8-18-13/h1-3,5-6,12-13,18H,4,7-10H2,(H2,17,19)/t12?,13-/m0/s1
InChIKeyLZVRECZEJBZNBY-ABLWVSNPSA-N
XLogP0.54
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(5-amino-2-benzyl-5-oxopentanoyl) (2S)-pyrrolidine-2-carboxylate
CID 88797204
[4-amino-4-oxo-2-(sulfanylmethyl)butanoyl] (2S)-pyrrolidine-2-carboxylate
CID 88785818
[(3-amino-2-oxo-4-phenylbutyl)-methylcarbamoyl] (2S)-pyrrolidine-2-carboxylate
CID 88683377
2-(benzylsulfanylmethylsulfanyl)propanoyl (2S)-pyrrolidine-2-carboxylate
CID 88796054
[2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl] (2S)-pyrrolidine-2-carboxylate
CID 135315135
2-aminopropanoic acid;benzyl pyrrolidine-2-carboxylate
CID 19802280
benzyl-[2-oxo-2-[(2S)-pyrrolidine-2-carbonyl]oxyethyl]phosphinic acid
CID 88790917
(1-amino-3-phenylpropyl)-[2-oxo-2-[(2S)-pyrrolidine-2-carbonyl]oxyethyl]phosphinic acid
CID 88698151
benzenesulfonyl pyrrolidine-2-carboxylate
CID 54547864
(2S)-2-benzyl-3-[(2S)-pyrrolidin-2-yl]propanoic acid
CID 11470323
[(2S)-pyrrolidine-2-carbonyl] (2S)-pyrrolidine-2-carboxylate
CID 57156307
2-phenoxyethyl pyrrolidine-2-carboxylate
CID 61302272

Frequently Asked Questions

What is the IUPAC name of (4-amino-2-benzyl-4-oxobutanoyl) (2S)-pyrrolidine-2-carboxylate?
The IUPAC name of (4-amino-2-benzyl-4-oxobutanoyl) (2S)-pyrrolidine-2-carboxylate (CID 88797267) is (4-amino-2-benzyl-4-oxobutanoyl) (2S)-pyrrolidine-2-carboxylate.
What is the SMILES notation for (4-amino-2-benzyl-4-oxobutanoyl) (2S)-pyrrolidine-2-carboxylate?
The canonical SMILES for (4-amino-2-benzyl-4-oxobutanoyl) (2S)-pyrrolidine-2-carboxylate is NC(=O)CC(Cc1ccccc1)C(=O)OC(=O)[C@@H]1CCCN1.
What is the InChIKey of (4-amino-2-benzyl-4-oxobutanoyl) (2S)-pyrrolidine-2-carboxylate?
The InChIKey is LZVRECZEJBZNBY-ABLWVSNPSA-N. The full InChI is InChI=1S/C16H20N2O4/c17-14(19)10-12(9-11-5-2-1-3-6-11)15(20)22-16(21)13-7-4-8-18-13/h1-3,5-6,12-13,18H,4,7-10H2,(H2,17,19)/t12?,13-/m0/s1.
What are the key properties of (4-amino-2-benzyl-4-oxobutanoyl) (2S)-pyrrolidine-2-carboxylate?
(4-amino-2-benzyl-4-oxobutanoyl) (2S)-pyrrolidine-2-carboxylate has a molecular weight of 304.35 g/mol, XLogP of 0.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-2-benzyl-4-oxobutanoyl) (2S)-pyrrolidine-2-carboxylate is sourced from PubChem (CID 88797267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).